trans-ethyl (1R,6S)-1-methyl-2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate

C17H28O3Si — CID 102318203

IUPACtrans-ethyl (1R,6S)-1-methyl-2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)C(=O)CCC[C@H]1CCC#C[Si](C)(C)C
InChIInChI=1S/C17H28O3Si/c1-6-20-16(19)17(2)14(11-9-12-15(17)18)10-7-8-13-21(3,4)5/h14H,6-7,9-12H2,1-5H3/t14-,17-/m1/s1
InChIKeyYWGYFRYDJLAHFC-RHSMWYFYSA-N
MW308.49 g/mol
LogP3.59
Rot. Bonds4

About trans-ethyl (1R,6S)-1-methyl-2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate

trans-ethyl (1R,6S)-1-methyl-2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate (PubChem CID 102318203) has the molecular formula C17H28O3Si and a molecular weight of 308.49 g/mol. Its IUPAC name is trans-ethyl (1R,6S)-1-methyl-2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,6S)-1-methyl-2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate
PubChem CID102318203
Molecular FormulaC17H28O3Si
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Nametrans-ethyl (1R,6S)-1-methyl-2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)C(=O)CCC[C@H]1CCC#C[Si](C)(C)C
InChIInChI=1S/C17H28O3Si/c1-6-20-16(19)17(2)14(11-9-12-15(17)18)10-7-8-13-21(3,4)5/h14H,6-7,9-12H2,1-5H3/t14-,17-/m1/s1
InChIKeyYWGYFRYDJLAHFC-RHSMWYFYSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,6S)-1-methyl-2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,6S)-1-methyl-2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate (CID 102318203) is trans-ethyl (1R,6S)-1-methyl-2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,6S)-1-methyl-2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,6S)-1-methyl-2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate is CCOC(=O)[C@@]1(C)C(=O)CCC[C@H]1CCC#C[Si](C)(C)C.
What is the InChIKey of trans-ethyl (1R,6S)-1-methyl-2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate?
The InChIKey is YWGYFRYDJLAHFC-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H28O3Si/c1-6-20-16(19)17(2)14(11-9-12-15(17)18)10-7-8-13-21(3,4)5/h14H,6-7,9-12H2,1-5H3/t14-,17-/m1/s1.
What are the key properties of trans-ethyl (1R,6S)-1-methyl-2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate?
trans-ethyl (1R,6S)-1-methyl-2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate has a molecular weight of 308.49 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,6S)-1-methyl-2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 102318203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).